Chemoinformaics analysis of GANODERIC-ACID-M-E
Molecular Weight | 602.809 | nRot | 8 |
Heavy Atom Molecular Weight | 548.377 | nRig | 24 |
Exact Molecular Weight | 602.382 | nRing | 4 |
Solubility: LogS | -4.533 | nHRing | 0 |
Solubility: LogP | 3.973 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 100.873 |
nHD | 2 | BPOL | 61.9852 |
QED | 0.252 |
Synth | 5.573 |
Natural Product Likeliness | 3.041 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.46 |
Pgp-sub | 0.15 |
HIA | 0.608 |
CACO-2 | -5.185 |
MDCK | 0.0000144 |
BBB | 0.629 |
PPB | 0.970072 |
VDSS | 1.139 |
FU | 0.0433921 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.38 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.433 |
CL | 2.513 |
T12 | 0.028 |
hERG | 0.002 |
Ames | 0.008 |
ROA | 0.125 |
SkinSen | 0.012 |
Carcinogencity | 0.029 |
EI | 0.009 |
Respiratory | 0.754 |
NR-Aromatase | 0.775 |
Antiviral | Yes |
Prediction | 0.727323 |